![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LZ249
Calculation Name: 3LOD-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3LOD
Chain ID: A
UniProt ID: A6T8Z3
Base Structure: X-ray
Registration Date: 2023-09-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 145 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1322925.183185 |
---|---|
FMO2-HF: Nuclear repulsion | 1266357.104345 |
FMO2-HF: Total energy | -56568.07884 |
FMO2-MP2: Total energy | -56731.814058 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031277/ligand_interaction/ligand_F031277.png)
Ligand Interaction
![ligand interaction](./Kdata/F031277/ligand_interaction/ligand_interaction_F031277.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ASN)
Summations of interaction energy for
fragment #1(A:-1:ASN)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-34.332 | -27.989 | 8.4 | -6.156 | -8.585 | 0.029 |
Interaction energy analysis for fragmet #1(A:-1:ASN)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 1 | MET | 0 | -0.042 | -0.023 | 1.936 | -12.768 | -10.368 | 6.727 | -4.438 | -4.690 | 0.039 |
4 | A | 2 | TYR | 0 | 0.005 | 0.004 | 2.648 | -6.781 | -5.539 | 1.174 | -0.453 | -1.963 | 0.003 |
5 | A | 3 | THR | 0 | -0.003 | 0.004 | 5.689 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 4 | ILE | 0 | -0.012 | -0.018 | 9.233 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 5 | THR | 0 | -0.031 | -0.012 | 12.418 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 6 | ASP | -1 | -0.784 | -0.882 | 16.003 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 7 | ILE | 0 | -0.030 | -0.004 | 18.037 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 8 | ALA | 0 | 0.037 | 0.028 | 20.714 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 9 | PRO | 0 | 0.025 | 0.004 | 23.403 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 10 | THR | 0 | -0.006 | -0.022 | 25.295 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 11 | ASP | -1 | -0.890 | -0.934 | 21.168 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 12 | ALA | 0 | 0.033 | 0.011 | 22.894 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 13 | GLU | -1 | -0.790 | -0.876 | 16.056 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 14 | PHE | 0 | 0.005 | 0.007 | 19.274 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 15 | ILE | 0 | 0.001 | -0.006 | 20.643 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 16 | ALA | 0 | -0.011 | 0.003 | 20.056 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 17 | LEU | 0 | 0.004 | -0.003 | 15.227 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 18 | ILE | 0 | -0.022 | -0.014 | 19.225 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 19 | ALA | 0 | 0.000 | 0.008 | 22.483 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 20 | ALA | 0 | -0.010 | -0.004 | 19.393 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 21 | LEU | 0 | -0.050 | -0.026 | 20.604 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 22 | ASP | -1 | -0.769 | -0.857 | 21.800 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 23 | ALA | 0 | -0.010 | 0.002 | 23.646 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 24 | TRP | 0 | -0.051 | -0.014 | 20.344 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 25 | GLN | 0 | -0.036 | -0.037 | 23.765 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 26 | GLU | -1 | -0.906 | -0.927 | 26.003 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 27 | THR | 0 | -0.171 | -0.090 | 26.016 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | LEU | 0 | 0.055 | 0.010 | 28.108 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | ASP | -1 | -0.896 | -0.944 | 30.136 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | LEU | 0 | 0.029 | 0.008 | 25.530 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | SER | 0 | -0.080 | -0.042 | 29.324 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 41 | GLN | 0 | -0.041 | -0.023 | 30.395 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 42 | LEU | 0 | 0.008 | 0.015 | 31.005 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 43 | PRO | 0 | 0.025 | 0.020 | 33.101 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 44 | PRO | 0 | 0.055 | 0.021 | 30.032 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | GLN | 0 | 0.042 | 0.024 | 29.853 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | THR | 0 | -0.047 | -0.026 | 30.958 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | VAL | 0 | -0.015 | 0.002 | 26.140 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | ILE | 0 | -0.007 | 0.009 | 21.904 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | ALA | 0 | 0.012 | -0.002 | 21.845 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | LEU | 0 | -0.013 | -0.001 | 16.554 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | ALA | 0 | 0.031 | 0.004 | 14.982 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | ILE | 0 | -0.030 | -0.012 | 8.906 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | ARG | 1 | 0.774 | 0.847 | 9.979 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | SER | 0 | -0.001 | -0.030 | 6.258 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | PRO | 0 | -0.034 | -0.030 | 3.679 | 0.250 | 0.474 | 0.000 | -0.032 | -0.191 | 0.000 |
49 | A | 56 | GLN | 0 | -0.009 | -0.004 | 6.731 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | GLY | 0 | 0.022 | 0.024 | 9.477 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | GLU | -1 | -0.817 | -0.871 | 9.798 | -1.623 | -1.623 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | ALA | 0 | 0.008 | 0.009 | 10.957 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | VAL | 0 | -0.023 | -0.005 | 8.350 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | GLY | 0 | 0.007 | -0.010 | 11.550 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | CYS | 0 | -0.030 | 0.002 | 13.616 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | GLY | 0 | 0.025 | 0.020 | 16.620 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | ALA | 0 | -0.003 | 0.005 | 19.540 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | ILE | 0 | -0.023 | -0.009 | 22.636 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | VAL | 0 | 0.010 | 0.019 | 25.357 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | LEU | 0 | -0.003 | -0.017 | 27.731 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | SER | 0 | -0.038 | -0.029 | 30.920 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | GLU | -1 | -0.890 | -0.955 | 34.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | GLU | -1 | -0.938 | -0.961 | 37.233 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | GLY | 0 | 0.020 | 0.017 | 33.488 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | PHE | 0 | 0.013 | 0.001 | 31.594 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | GLY | 0 | 0.038 | 0.018 | 28.984 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | GLU | -1 | -0.823 | -0.872 | 28.095 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | MET | 0 | -0.012 | -0.002 | 20.285 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | LYS | 1 | 0.851 | 0.904 | 24.328 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | ARG | 1 | 0.792 | 0.852 | 23.194 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | VAL | 0 | 0.026 | 0.018 | 17.399 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | TYR | 0 | -0.002 | -0.019 | 15.852 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | ILE | 0 | 0.005 | -0.003 | 10.722 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | ASP | -1 | -0.742 | -0.851 | 12.079 | -1.346 | -1.346 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | PRO | 0 | -0.041 | -0.037 | 11.742 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | GLN | 0 | -0.058 | -0.026 | 10.635 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | HIS | 0 | 0.043 | 0.044 | 7.239 | -1.421 | -1.421 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | ARG | 1 | 0.858 | 0.931 | 7.452 | 0.905 | 0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | GLY | 0 | 0.008 | 0.000 | 7.822 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | GLN | 0 | -0.049 | -0.026 | 2.732 | -7.527 | -5.063 | 0.500 | -1.220 | -1.743 | -0.013 |
81 | A | 88 | GLN | 0 | 0.002 | -0.011 | 4.651 | -0.895 | -0.882 | -0.001 | -0.013 | 0.002 | 0.000 |
82 | A | 89 | LEU | 0 | 0.000 | 0.007 | 5.583 | 1.033 | 1.033 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | GLY | 0 | 0.028 | 0.020 | 8.639 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | GLU | -1 | -0.750 | -0.868 | 10.094 | -0.966 | -0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | LYS | 1 | 0.827 | 0.916 | 6.783 | -2.823 | -2.823 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 93 | LEU | 0 | 0.022 | 0.005 | 11.133 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 94 | LEU | 0 | 0.006 | 0.010 | 13.891 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 95 | ALA | 0 | 0.014 | 0.003 | 13.971 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 96 | ALA | 0 | -0.006 | -0.002 | 14.417 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 97 | LEU | 0 | 0.005 | -0.004 | 16.440 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 98 | GLU | -1 | -0.727 | -0.833 | 19.294 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 99 | ALA | 0 | -0.054 | -0.019 | 18.888 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 100 | LYS | 1 | 0.830 | 0.888 | 19.686 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | ALA | 0 | 0.020 | 0.013 | 22.323 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | ARG | 1 | 0.835 | 0.904 | 20.482 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | GLN | 0 | -0.068 | -0.031 | 21.256 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | ARG | 1 | 0.813 | 0.899 | 26.337 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 105 | ASP | -1 | -0.898 | -0.932 | 29.003 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 106 | CYS | 0 | -0.106 | -0.033 | 27.539 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 107 | HIS | 0 | 0.033 | 0.012 | 28.210 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 108 | THR | 0 | -0.050 | -0.034 | 28.346 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 109 | LEU | 0 | -0.008 | 0.009 | 23.271 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 110 | ARG | 1 | 0.831 | 0.899 | 26.962 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 111 | LEU | 0 | -0.013 | 0.004 | 22.579 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 112 | GLU | -1 | -0.832 | -0.926 | 26.622 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 113 | THR | 0 | -0.044 | -0.003 | 22.684 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 114 | GLY | 0 | 0.108 | 0.062 | 26.138 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 115 | ILE | 0 | -0.010 | -0.024 | 26.107 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 116 | HIS | 0 | 0.003 | 0.007 | 25.827 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 117 | GLN | 0 | -0.032 | -0.012 | 22.183 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 118 | HIS | 0 | 0.036 | 0.011 | 21.300 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 119 | ALA | 0 | -0.010 | -0.008 | 16.079 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 120 | ALA | 0 | 0.004 | 0.011 | 16.885 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 121 | ILE | 0 | 0.077 | 0.042 | 18.760 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 122 | ALA | 0 | 0.009 | 0.016 | 17.608 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 123 | LEU | 0 | -0.073 | -0.030 | 13.312 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 124 | TYR | 0 | 0.080 | 0.030 | 16.333 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 125 | THR | 0 | -0.003 | -0.013 | 19.461 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 126 | ARG | 1 | 0.754 | 0.848 | 11.296 | 0.846 | 0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 127 | ASN | 0 | -0.063 | -0.033 | 14.162 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 128 | GLY | 0 | 0.018 | 0.012 | 17.958 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 129 | TYR | 0 | -0.043 | -0.031 | 20.082 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 130 | GLN | 0 | -0.025 | -0.018 | 23.588 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 131 | THR | 0 | 0.021 | 0.012 | 26.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 132 | ARG | 1 | 0.760 | 0.870 | 28.797 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 133 | CYS | 0 | 0.013 | -0.004 | 32.161 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 134 | ALA | 0 | 0.053 | 0.034 | 33.930 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 135 | PHE | 0 | -0.040 | -0.032 | 29.954 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 136 | ALA | 0 | 0.045 | 0.041 | 35.482 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | PRO | 0 | 0.000 | -0.007 | 34.213 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | TYR | 0 | -0.021 | -0.039 | 30.527 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | GLN | 0 | 0.028 | 0.008 | 36.481 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | PRO | 0 | -0.054 | -0.057 | 36.860 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | ASP | -1 | -0.826 | -0.916 | 35.009 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | PRO | 0 | -0.166 | -0.042 | 34.343 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | LEU | 0 | -0.007 | -0.001 | 31.833 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | SER | 0 | 0.087 | 0.005 | 30.679 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | VAL | 0 | -0.084 | -0.040 | 26.994 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | PHE | 0 | 0.004 | 0.024 | 27.883 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | MET | 0 | -0.046 | -0.033 | 23.099 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | GLU | -1 | -0.786 | -0.862 | 27.042 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | LYS | 1 | 0.843 | 0.901 | 19.921 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | PRO | 0 | 0.000 | 0.021 | 26.096 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | LEU | 0 | -0.040 | -0.031 | 23.111 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | PHE | 0 | 0.006 | 0.017 | 25.231 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |